Conspectus Organic semiconductors (OSs) are an exciting class of materials that have
enabled disruptive technologies in this century including large-area electronics, flexible …

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

The use of non-fullerene acceptors (NFAs) in organic solar cells has led to power
conversion efficiencies as high as 18%. However, organic solar cells are still less efficient …

Semi-hydrogenation of acetylene in excess ethylene is a key industrial process for ethylene
purification. Supported Pd catalysts have attracted most attention due to their superior …

The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

1. INTRODUCTION AND OVERVIEW The transfer and transport of electrons through
biological matter is one of the key steps underlying cellular energy harvesting, storage, and …

Charge carrier transport in organic semiconductors is at the heart of many revolutionary
technologies ranging from organic transistors, light-emitting diodes, flexible displays and …

Electron, proton, and proton-coupled electron transfer (PCET) are crucial elementary
processes in chemistry, electrochemistry, and biology. We provide here a gentle overview of …

Transition metal oxide materials have attracted much attention for photoelectrochemical
water splitting, but problems remain, eg the sluggish transport of excess charge carriers in …

The computational assessment of materials through the prediction of molecular and crystal
properties could accelerate the discovery of novel materials. Here, we present calculated …